water_MD/SPCE.data at master · PolyachenkoYA/water_MD · GitHub

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LAMMPS '.data' description

       3 atoms
       2 bonds
       1 angles

       2 atom types
       1 bond types
       1 angle types

    0.0 3.1      xlo xhi  # single molecule's box boundaries
    0.0 3.1      ylo yhi
    0.0 3.1      zlo zhi

Atoms

      1    1  2 -0.8476    1.55000    1.55000    1.50000  # atom-ID molecule-ID atom-type q x y z
      2    1  1  0.4238    1.55000    2.36649  	 2.07736
      3    1  1  0.4238    1.55000    0.73351    2.07736

# for tip4p
#      1    1  2 -1.040    1.55000    1.55000    1.50000  # atom-ID molecule-ID atom-type q x y z
#      2    1  1  0.520    1.55000    2.25695  	 2.08588
#      3    1  1  0.520    1.55000    0.74305    2.08588


Bonds

      1   1      1      2  # ID type atom1 atom2
      2   1      1      3

Angles

      1   1      2      1      3   # ID type atom1 atom2 atom3